4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal

C33H46N6O — CID 174197176

IUPAC4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
SMILES[H]/N=C/C=N\Nc1ccc(CN2CCCCC2CCc2ccc(C=C)c(CN(C)C(CCC=O)C(=C)NC)c2)cc1
InChIInChI=1S/C33H46N6O/c1-5-29-15-11-27(23-30(29)25-38(4)33(10-8-22-40)26(2)35-3)14-18-32-9-6-7-21-39(32)24-28-12-16-31(17-13-28)37-36-20-19-34/h5,11-13,15-17,19-20,22-23,32-35,37H,1-2,6-10,14,18,21,24-25H2,3-4H3/b34-19+,36-20-
InChIKeyBHOXTOJVXADQKZ-XXLMPMCMSA-N
MW542.77 g/mol
LogP5.88
Rot. Bonds17

About 4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal

4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal (PubChem CID 174197176) has the molecular formula C33H46N6O and a molecular weight of 542.77 g/mol. Its IUPAC name is 4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal.

Molecular Properties

Compound Name4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
PubChem CID174197176
Molecular FormulaC33H46N6O
Molecular Weight542.77 g/mol
Exact Mass542.37
IUPAC Name4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
SMILES[H]/N=C/C=N\Nc1ccc(CN2CCCCC2CCc2ccc(C=C)c(CN(C)C(CCC=O)C(=C)NC)c2)cc1
InChIInChI=1S/C33H46N6O/c1-5-29-15-11-27(23-30(29)25-38(4)33(10-8-22-40)26(2)35-3)14-18-32-9-6-7-21-39(32)24-28-12-16-31(17-13-28)37-36-20-19-34/h5,11-13,15-17,19-20,22-23,32-35,37H,1-2,6-10,14,18,21,24-25H2,3-4H3/b34-19+,36-20-
InChIKeyBHOXTOJVXADQKZ-XXLMPMCMSA-N
XLogP5.88
TPSA83.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
The IUPAC name of 4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal (CID 174197176) is 4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal.
What is the SMILES notation for 4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
The canonical SMILES for 4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal is [H]/N=C/C=N\Nc1ccc(CN2CCCCC2CCc2ccc(C=C)c(CN(C)C(CCC=O)C(=C)NC)c2)cc1.
What is the InChIKey of 4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
The InChIKey is BHOXTOJVXADQKZ-XXLMPMCMSA-N. The full InChI is InChI=1S/C33H46N6O/c1-5-29-15-11-27(23-30(29)25-38(4)33(10-8-22-40)26(2)35-3)14-18-32-9-6-7-21-39(32)24-28-12-16-31(17-13-28)37-36-20-19-34/h5,11-13,15-17,19-20,22-23,32-35,37H,1-2,6-10,14,18,21,24-25H2,3-4H3/b34-19+,36-20-.
What are the key properties of 4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal has a molecular weight of 542.77 g/mol, XLogP of 5.88, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal is sourced from PubChem (CID 174197176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).